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	hartrees
Energy at 0K	-323.423749
Energy at 298.15K	-323.430403
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3865	3703	69.05
2	A'	3242	3105	3.02
3	A'	3208	3073	12.61
4	A'	3190	3056	18.52
5	A'	3185	3051	15.93
6	A'	1677	1607	78.10
7	A'	1664	1594	159.61
8	A'	1543	1478	55.52
9	A'	1469	1407	22.01
10	A'	1375	1317	33.43
11	A'	1353	1296	5.96
12	A'	1324	1269	63.90
13	A'	1239	1187	19.18
14	A'	1196	1145	118.85
15	A'	1103	1057	2.33
16	A'	1077	1031	0.72
17	A'	1013	970	9.00
18	A'	854	818	43.93
19	A'	673	644	0.12
20	A'	521	499	0.42
21	A'	403	386	10.65
22	A"	1006	964	0.04
23	A"	970	929	0.07
24	A"	854	818	11.64
25	A"	830	795	37.71
26	A"	748	717	0.22
27	A"	542	519	21.04
28	A"	423	405	95.75
29	A"	391	374	6.42
30	A"	226	217	0.87

Atom	x (Å)	y (Å)
N1	0.022	-1.870
C2	-1.116	-1.179
C3	-1.190	0.209
C4	0.000	0.931
C5	1.203	0.230
C6	1.149	-1.156
O7	0.048	2.283
H8	-2.036	-1.765
H9	-2.157	0.711
H10	2.149	0.764
H11	2.078	-1.728
H12	-0.846	2.638

	N1	C2	C3	C4	C5	C6	O7	H8	H9	H10	H11	H12
N1		1.3313	2.4065	2.8015	2.4097	1.3347	4.1536	2.0607	3.3776	3.3856	2.0611	4.5910
C2	1.3313		1.3898	2.3874	2.7135	2.2656	3.6529	1.0905	2.1575	3.7995	3.2408	3.8268
C3	2.4065	1.3898		1.3925	2.3931	2.7087	2.4161	2.1468	1.0892	3.3853	3.7988	2.4537
C4	2.8015	2.3874	1.3925		1.3920	2.3829	1.3529	3.3783	2.1682	2.1557	3.3744	1.9049
C5	2.4097	2.7135	2.3931	1.3920		1.3874	2.3554	3.8038	3.3938	1.0864	2.1446	3.1612
C6	1.3347	2.2656	2.7087	2.3829	1.3874		3.6115	3.2432	3.7970	2.1644	1.0903	4.2868
O7	4.1536	3.6529	2.4161	1.3529	2.3554	3.6115		4.5528	2.7083	2.5932	4.4952	0.9616
H8	2.0607	1.0905	2.1468	3.3783	3.8038	3.2432	4.5528		2.4780	4.8896	4.1143	4.5606
H9	3.3776	2.1575	1.0892	2.1682	3.3938	3.7970	2.7083	2.4780		4.3064	4.8866	2.3311
H10	3.3856	3.7995	3.3853	2.1557	1.0864	2.1644	2.5932	4.8896	4.3064		2.4921	3.5332
H11	2.0611	3.2408	3.7988	3.3744	2.1446	1.0903	4.4952	4.1143	4.8866	2.4921		5.2542
H12	4.5910	3.8268	2.4537	1.9049	3.1612	4.2868	0.9616	4.5606	2.3311	3.5332	5.2542

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	124.333	N1	C2	H8	116.270
N1	C6	C5	124.545	N1	C6	H11	116.048
C2	N1	C6	116.384	C2	C3	C4	118.196
C2	C3	H9	120.508	C3	C2	H8	119.397
C3	C4	C5	118.507	C3	C4	O7	123.291
C4	C3	H9	121.296	C4	C5	C6	118.035
C4	C5	H10	120.368	C4	O7	H12	109.620
C5	C4	O7	118.202	C5	C6	H11	119.406
C6	C5	H10	121.596

All results from a given calculation for C₅H₅NO (4-Pyridinol)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	-0.255
2	C	0.003
3	C	1.434
4	C	0.133
5	C	1.600
6	C	-0.062
7	O	-0.588
8	H	-0.505
9	H	-0.776
10	H	-0.631
11	H	-0.510
12	H	0.157

	x	y	z	Total
	-1.315	2.328	0.000	2.674
CHELPG
AIM
ESP

	x	y	z
x	11.775	-0.225	0.000
y	-0.225	12.513	0.000
z	0.000	0.000	6.244

<r²>	178.525
(<r²>)^1/2	13.361

All results from a given calculation for C5H5NO (4-Pyridinol)

using model chemistry: B1B95/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₅H₅NO (4-Pyridinol)